tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate

C14H20N2O2 — CID 145190885

IUPACtert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate
SMILESC=C/C=C1/C(C)=CN(C(=O)OC(C)(C)C)/C1=N\C
InChIInChI=1S/C14H20N2O2/c1-7-8-11-10(2)9-16(12(11)15-6)13(17)18-14(3,4)5/h7-9H,1H2,2-6H3/b11-8-,15-12-
InChIKeyRBKRALYXYXZKIK-LGVWQLTFSA-N
MW248.33 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate

tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate (PubChem CID 145190885) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate
PubChem CID145190885
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate
SMILESC=C/C=C1/C(C)=CN(C(=O)OC(C)(C)C)/C1=N\C
InChIInChI=1S/C14H20N2O2/c1-7-8-11-10(2)9-16(12(11)15-6)13(17)18-14(3,4)5/h7-9H,1H2,2-6H3/b11-8-,15-12-
InChIKeyRBKRALYXYXZKIK-LGVWQLTFSA-N
XLogP3.28
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
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CID 14171875
tert-butyl prop-2-enoate
CID 158231977
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CID 86054918
tert-butyl prop-2-enoate;terephthalaldehyde
CID 174337591
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CID 166448085
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl 5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)imidazole-1-carboxylate
CID 147197197
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate
CID 70185050
ditert-butyl (2S,3R)-3-ethenyl-4-oxoazetidine-1,2-dicarboxylate
CID 12972866

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate (CID 145190885) is tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate is C=C/C=C1/C(C)=CN(C(=O)OC(C)(C)C)/C1=N\C.
What is the InChIKey of tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate?
The InChIKey is RBKRALYXYXZKIK-LGVWQLTFSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-7-8-11-10(2)9-16(12(11)15-6)13(17)18-14(3,4)5/h7-9H,1H2,2-6H3/b11-8-,15-12-.
What are the key properties of tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate?
tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-4-methyl-2-methylimino-3-prop-2-enylidenepyrrole-1-carboxylate is sourced from PubChem (CID 145190885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).